CID 829103

3-phenyl-6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepine

Structural Information

Molecular Formula
C13H15N3
SMILES
C1CCC2=NN=C(N2CC1)C3=CC=CC=C3
InChI
InChI=1S/C13H15N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-16(12)13/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey
YNCFPURBKVPYQF-UHFFFAOYSA-N
Compound name
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

213.1266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.13388 146.9
[M+Na]+ 236.11582 153.3
[M-H]- 212.11932 151.2
[M+NH4]+ 231.16042 162.8
[M+K]+ 252.08976 152.3
[M+H-H2O]+ 196.12386 137.2
[M+HCOO]- 258.12480 164.8
[M+CH3COO]- 272.14045 158.0
[M+Na-2H]- 234.10127 152.3
[M]+ 213.12605 141.3
[M]- 213.12715 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe